methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

C17H16F4O3 — CID 175302215

IUPACmethyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)C(F)=C(F)C(c2cccc(C)c2)=C(F)C1(C)F
InChIInChI=1S/C17H16F4O3/c1-9-6-5-7-10(8-9)11-12(18)14(20)17(24-4,15(22)23-3)16(2,21)13(11)19/h5-8H,1-4H3
InChIKeyHHSCMMAVJFUZFL-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.13
Rot. Bonds3

About methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate

methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 175302215) has the molecular formula C17H16F4O3 and a molecular weight of 344.30 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID175302215
Molecular FormulaC17H16F4O3
Molecular Weight344.30 g/mol
Exact Mass344.10
IUPAC Namemethyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(OC)C(F)=C(F)C(c2cccc(C)c2)=C(F)C1(C)F
InChIInChI=1S/C17H16F4O3/c1-9-6-5-7-10(8-9)11-12(18)14(20)17(24-4,15(22)23-3)16(2,21)13(11)19/h5-8H,1-4H3
InChIKeyHHSCMMAVJFUZFL-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate (CID 175302215) is methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(OC)C(F)=C(F)C(c2cccc(C)c2)=C(F)C1(C)F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is HHSCMMAVJFUZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O3/c1-9-6-5-7-10(8-9)11-12(18)14(20)17(24-4,15(22)23-3)16(2,21)13(11)19/h5-8H,1-4H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate?
methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-1-methoxy-6-methyl-4-(3-methylphenyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175302215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).